methyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate

C27H31ClF4N2O5 — CID 156566067

IUPACmethyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate
SMILESCOC(=O)c1cc(Cl)c(C2CCC(F)(F)CC2)cn1.COC(=O)c1cc(OC)c(C2CCC(F)(F)CC2)cn1
InChIInChI=1S/C14H17F2NO3.C13H14ClF2NO2/c1-19-12-7-11(13(18)20-2)17-8-10(12)9-3-5-14(15,16)6-4-9;1-19-12(18)11-6-10(14)9(7-17-11)8-2-4-13(15,16)5-3-8/h7-9H,3-6H2,1-2H3;6-8H,2-5H2,1H3
InChIKeyUAGRVLQMDMIDKG-UHFFFAOYSA-N
MW575.00 g/mol
LogP6.98
Rot. Bonds5

About methyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate

methyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate (PubChem CID 156566067) has the molecular formula C27H31ClF4N2O5 and a molecular weight of 575.00 g/mol. Its IUPAC name is methyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate
PubChem CID156566067
Molecular FormulaC27H31ClF4N2O5
Molecular Weight575.00 g/mol
Exact Mass574.19
IUPAC Namemethyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate
SMILESCOC(=O)c1cc(Cl)c(C2CCC(F)(F)CC2)cn1.COC(=O)c1cc(OC)c(C2CCC(F)(F)CC2)cn1
InChIInChI=1S/C14H17F2NO3.C13H14ClF2NO2/c1-19-12-7-11(13(18)20-2)17-8-10(12)9-3-5-14(15,16)6-4-9;1-19-12(18)11-6-10(14)9(7-17-11)8-2-4-13(15,16)5-3-8/h7-9H,3-6H2,1-2H3;6-8H,2-5H2,1H3
InChIKeyUAGRVLQMDMIDKG-UHFFFAOYSA-N
XLogP6.98
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.00
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-{3-Chloro-4-[3,3,3-trifluoro-2-hydroxy-1-methyl-2-(2-methyl-pyridin-4-yl)-propyl]-phenoxymethyl}-pyridine-2-carboxylic acid ethyl ester
CID 46940731
5-[[3-Chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methylpyridin-4-yl)butan-2-yl]phenoxy]methyl]pyridine-2-carboxylic acid
CID 46940732
5-(3'-Chloro-6-difluoromethoxy-biphenyl-3-ylmethyl)-pyridine-2-carboxylic acid methyl ester
CID 57703706
5-(3'-Chloro-2-fluoro-6-methoxy-biphenyl-3-ylmethyl)-pyridine-2-carboxylic acid methyl ester
CID 57703796
6-[2-[2-[(2-Chloro-6-fluorophenyl)methoxy]-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate
CID 57862068
6-[2-[2-[(2-Chloro-6-fluorophenyl)methoxy]-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 57862069
6-[2-[2-[(4-Chloro-2-fluorophenyl)methoxy]-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate
CID 57862102
6-[2-[2-[(4-Chloro-2-fluorophenyl)methoxy]-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 57862103
Ethyl 6-[2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-(trifluoromethyl)pyridin-3-yl]cyclopenten-1-yl]pyridine-2-carboxylate
CID 57862222
Ethyl 6-[2-[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)pyridin-3-yl]cyclopenten-1-yl]pyridine-2-carboxylate
CID 57862268
6-[2-[2-[(4-Chlorophenyl)methoxy]-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate
CID 57862291
6-[2-[2-[(2-Chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate
CID 57862312

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate?
The IUPAC name of methyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate (CID 156566067) is methyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate.
What is the SMILES notation for methyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate?
The canonical SMILES for methyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate is COC(=O)c1cc(Cl)c(C2CCC(F)(F)CC2)cn1.COC(=O)c1cc(OC)c(C2CCC(F)(F)CC2)cn1.
What is the InChIKey of methyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate?
The InChIKey is UAGRVLQMDMIDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3.C13H14ClF2NO2/c1-19-12-7-11(13(18)20-2)17-8-10(12)9-3-5-14(15,16)6-4-9;1-19-12(18)11-6-10(14)9(7-17-11)8-2-4-13(15,16)5-3-8/h7-9H,3-6H2,1-2H3;6-8H,2-5H2,1H3.
What are the key properties of methyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate?
methyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate has a molecular weight of 575.00 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate is sourced from PubChem (CID 156566067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).